trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

C20H30ClNO4 — CID 125061366

About trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 125061366) has the molecular formula C20H30ClNO4 and a molecular weight of 383.92 g/mol. Its IUPAC name is trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
• PubChem CID: 125061366
• Molecular Formula: C20H30ClNO4
• Molecular Weight: 383.92 g/mol
• Exact Mass: 383.19
• IUPAC Name: trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
• SMILES: CCO[C@]1(C(=O)Nc2ccc(O[C@H](C)COC)c(Cl)c2)CCC[C@H](C)C1
• InChI: InChI=1S/C20H30ClNO4/c1-5-25-20(10-6-7-14(2)12-20)19(23)22-16-8-9-18(17(21)11-16)26-15(3)13-24-4/h8-9,11,14-15H,5-7,10,12-13H2,1-4H3,(H,22,23)/t14-,15+,20+/m0/s1
• InChIKey: ZYBWDZHVSVXTSK-BXTJHSDWSA-N
• XLogP: 4.68
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.92
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 125061366) is trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCO[C@]1(C(=O)Nc2ccc(O[C@H](C)COC)c(Cl)c2)CCC[C@H](C)C1.

What is the InChIKey of trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

The InChIKey is ZYBWDZHVSVXTSK-BXTJHSDWSA-N. The full InChI is InChI=1S/C20H30ClNO4/c1-5-25-20(10-6-7-14(2)12-20)19(23)22-16-8-9-18(17(21)11-16)26-15(3)13-24-4/h8-9,11,14-15H,5-7,10,12-13H2,1-4H3,(H,22,23)/t14-,15+,20+/m0/s1.

What are the key properties of trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?

trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 383.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 125061366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).